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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Non-harmonic Modeling of Materials
Author(s) Olle Hellman
On-Site Speaker (Planned) Olle Hellman
Abstract Scope We present methodological developments and applications of finite temperature simulations using ab initio molecular dynamics to generate an effective Hamiltonian that reproduce neutron scattering spectra, thermal conductivity, phonon self energies, and heat capacities. Specifically, we present recent developments in accurate higher order model Hamiltonians that reproduce fully anharmonic free energies to unprecedented accuracy!
Proceedings Inclusion? Planned: Supplemental Proceedings volume


A First-principles Investigation of Various Vibrational Entropy Contribution Methods on Self-diffusion Coefficient Calculations in FCC and BCC Metals
A Novel Mechanism for Order Patterning in Alloys Driven by Irradiation
A Phase Field Theory Based Study of the Role of Microalloying Elements in Determining the Microstructural Stability of Al-Cu Alloys
A Sharp Interface Phase Field Method
A Simple Local Expression for the Prefactor in Transition State Theory
Ab Initio Molecular Dynamics Simulation of Transport in Al-Si Binary Liquids
Advances in Computing Charge Carrier Dynamics from First Principles
Anharmonic Phonons in Low-symmetry FeGe2 at the Paramagnetic Phase
Application of Limited Solubility Model for Predicting Physicochemical Properties in Ternary Systems with Miscibility Gap
Coarsening Kinetics of Bicontinuous Microstructures via a Diffusion-controlled Monte Carlo Model
Compare the Energies of Different Oxofuoraluminium Structures in Aluminium Production Process
Computationally Tractable Methods for Studying the Roles of Water Molecules on Aqueous Phase Heterogeneous Catalysis
Density Functional Theory Study of Oxygen Reduction Reaction on Non-precious Transition Metal/Nitrogen Doped Carbon Electrocatalysts
Design of Novel Functional Materials Using the Capabilities of the Materials Project
Developing Ab-initio Models for Precipitation in Alloys
Development of a Mg Mobility Database Using Diffusion Multiples and Liquid-solid Diffusion Couples
Effect of Melt Composition on Morphological Evolution during Liquid Metal Dealloying
Effect of Precipitate Characteristics on the Sensitization of Austenitic Stainless Steels
Effects of Simultaneous Pressure and Temperature on the Stability of Silicon24
Efficient and Accurate Computation of Melting Temperatures and Enthalpies and Entropies of Fusion from Ab Initio
Extension of the Stability Range of Tau-10 Phase in Al-Fe-Si Alloy: Cluster Expansion Approach
Extraction of Phase Fractions from the Multiphase Transformation Using Dilatometer Data
First-principles Calculations of Bulk and Interfacial Thermodynamic Properties for Al-Li and Al-Cu-Li Alloys
First-principles Calculations of Non-dilute Solute Diffusion Coefficients in the Ag-Au System
ICME Design of High-performance Materials with Computational Materials Science
Interface Co-segregation of Additive Elements for MoSi2-Mo5Si3 Pseudobinary Alloys: A First-principles Study
Interface Stability between Yb14MgSb11 and Ni Electrode: A Combined Study from First-principles Phonon Calculations, Thermodynamic Modeling, and Experiments
Investigation of Interdiffusion and Diffusional Interactions in the Ternary β-Ti-Al-Mo alloys
Investigation of the Effect of Sintering Aids and Impurities on the Sintering of B4C by Applying the CALPHAD Approach
Investigation of the Thermodynamic Stability of LSM-YSZ Mixture by Applying the CALPHAD Approach
Manganese Influence on Equilibrium Partition Coefficient and Phase Transformation in Peritectic Steel
Mathematical Modeling on the Fluid Flow and Desulfurization during KR Hot Metal Treatment
Nanophononic Metamaterial: Severe Thermal Conductivity Reduction by Non-scattering Resonance Hybridizations
Non-harmonic Modeling of Materials
Numerical Evaluation of Ionic Conducting Properties of SrTi1-xFexO3-δ Solid Solutions
Optimization of Thermo-mechanical Properties of Alloy Systems via a Computational Strengthening Model
Oxygen Diffusion around (10-12) Twin Boundary in Ti
Oxygen Off-stoichiometry and Defect Entropies in Solar Thermochemical Water Splitting Materials
Phase Field of Modeling of Pore Annihilation in Nickel-base Superalloys during Hot Isostatic Pressing
Point Defects in Concentrated Alloys : Distributions of Properties
Point Vacancy Affects on Ni/Al Nanolaminate Interface Diffusion and Combustion
Quantitative Evaluation of Interaction between Grain Boundary and Second-phase Particle at the Coherent Interface
Secondary Phase Dissolution in Al Alloys Using DICTRA Models
Simulation of Grain Boundary Migration and Phase Transformation in Metals with Overdamped Langevin Dynamics
Supersonic Phasons Observed in Fresnoite
Thermal Magnon-phonon Interaction in Pd3Fe
Thermodynamic Analysis of Substitutional and Interstitial Ti Alloys
Thermodynamic Stabilization of Precipitates through Interface Segregation: Chemical Effects
Thermoelectric Enhancement in Hybrid Ordered/Disordered Metamaterials via Phonon Localization and Band Anticrossing
Thermolab: A Matlab Toolbox for Experimenting Computational Thermodynamics
Towards Accurate First Principles Energetics in Transition Metal Compounds
Transition Process from BCT Martensite to η Phase during Tempering in Fe-C Alloy
Void Superlattice Formation: Symmetry and Lattice Parameter Selection

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